N-(2-amino-2-oxoethyl)-4-[[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide

C18H25IN6O2S — CID 109424131

About N-(2-amino-2-oxoethyl)-4-[[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide

N-(2-amino-2-oxoethyl)-4-[[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide (PubChem CID 109424131) has the molecular formula C18H25IN6O2S and a molecular weight of 516.41 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-4-[[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide.

Molecular Properties

• Compound Name: N-(2-amino-2-oxoethyl)-4-[[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
• PubChem CID: 109424131
• Molecular Formula: C18H25IN6O2S
• Molecular Weight: 516.41 g/mol
• Exact Mass: 516.08
• IUPAC Name: N-(2-amino-2-oxoethyl)-4-[[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
• SMILES: C/N=C(/NCc1ccc(C(=O)NCC(N)=O)cc1)N(C)Cc1csc(C)n1.I
• InChI: InChI=1S/C18H24N6O2S.HI/c1-12-23-15(11-27-12)10-24(3)18(20-2)22-8-13-4-6-14(7-5-13)17(26)21-9-16(19)25;/h4-7,11H,8-10H2,1-3H3,(H2,19,25)(H,20,22)(H,21,26);1H
• InChIKey: WDSBOBCWELPUIB-UHFFFAOYSA-N
• XLogP: 1.49
• TPSA: 112.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.41
LogP ≤ 5	1.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-4-[[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide?

The IUPAC name of N-(2-amino-2-oxoethyl)-4-[[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide (CID 109424131) is N-(2-amino-2-oxoethyl)-4-[[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide.

What is the SMILES notation for N-(2-amino-2-oxoethyl)-4-[[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide?

The canonical SMILES for N-(2-amino-2-oxoethyl)-4-[[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide is C/N=C(/NCc1ccc(C(=O)NCC(N)=O)cc1)N(C)Cc1csc(C)n1.I.

What is the InChIKey of N-(2-amino-2-oxoethyl)-4-[[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide?

The InChIKey is WDSBOBCWELPUIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O2S.HI/c1-12-23-15(11-27-12)10-24(3)18(20-2)22-8-13-4-6-14(7-5-13)17(26)21-9-16(19)25;/h4-7,11H,8-10H2,1-3H3,(H2,19,25)(H,20,22)(H,21,26);1H.

What are the key properties of N-(2-amino-2-oxoethyl)-4-[[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide?

N-(2-amino-2-oxoethyl)-4-[[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide has a molecular weight of 516.41 g/mol, XLogP of 1.49, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-amino-2-oxoethyl)-4-[[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 109424131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).